Crucial Role of Partial Fluorination in Modulation of Thermal Conductivity of Graphene Nanoribbon: Non-Equilibrium Molecular Dynamics Simulations

Abstract Molecular dynamics simulations have been performed to investigate the modulation of the thermal conductivity of graphene nanoribbon as function of partial fluorographene nanoroad. Thermal conductivities of the hybrid systems keep stable value below 25 ps of simulation time. All hybrid graphene nanoribbons have remarkably decreased thermal conductivity than pure graphene nanoribbon. The thermal conductivity of hybrid system with armchair orientation decreases more dramatically than that of zigzag orientation. The thermal conductivity of the hybrid system decreases as width of fluorographene nanoroad increases. Especially, the thermal conductivity of the hybrid system formed by middle fluorographene nanoroad decreases more rapidly than that of edge fluorographene nanoroad. The results offer guide of graphene and fluorographene application based on their thermal properties. The decrease of the thermal conductivity in fluorographene nanoroad and the increase of the thermal conductivity in graphene nanoroad can be used to control the thermal properties of graphene nanoribbons.